Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods

The spectroscopic analysis such as FT-IR, FT-Raman, UV-Vis and NMR are conducted for the synthesized molecule by both experimental and theoretical approach. The theoretical computations were achieved by DFT method with B3LYP functional and 6–311 ++ G (d, P) basis set. Firstly the geometrical paramet...

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Detalles Bibliográficos
Autores principales: Radder, Shivaraj B., Melavanki, Raveendra, Hiremath, Sudhir M., Kusanur, Raviraj., Khemalapure, Seema S., Jeyaseelan, S. Christopher
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8632848/
https://www.ncbi.nlm.nih.gov/pubmed/34877424
http://dx.doi.org/10.1016/j.heliyon.2021.e08429

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8632848/
https://www.ncbi.nlm.nih.gov/pubmed/34877424
http://dx.doi.org/10.1016/j.heliyon.2021.e08429

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